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Information card for entry 4344848
Preview
| Coordinates | 4344848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-(3,5-Dimethylpyrazol-4-yl)-1,2,4-triazole Monohydrate |
|---|---|
| Formula | C7 H11 N5 O |
| Calculated formula | C7 H11 N5 O |
| SMILES | n1ncn(c1)c1c(n[nH]c1C)C.O |
| Title of publication | Composition Space Analysis in the Development of Copper Molybdate Hybrids Decorated by a Bifunctional Pyrazolyl/1,2,4-Triazole Ligand. |
| Authors of publication | Lysenko, Andrey B.; Senchyk, Ganna A.; Lukashuk, Liliana V.; Domasevitch, Konstantin V.; Handke, Marcel; Lincke, Jörg; Krautscheid, Harald; Rusanov, Eduard B.; Krämer, Karl W; Decurtins, Silvio; Liu, Shi-Xia |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 55 |
| Journal issue | 1 |
| Pages of publication | 239 |
| a | 10.682 ± 0.0009 Å |
| b | 7.9377 ± 0.0005 Å |
| c | 10.7804 ± 0.0009 Å |
| α | 90° |
| β | 102.837 ± 0.007° |
| γ | 90° |
| Cell volume | 891.23 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4344848.cif |
| 175670 | 2016-02-04 | cif/ Adding structures of 4344848, 4344849, 4344850, 4344851, 4344852, 4344853 via cif-deposit CGI script. |
4344848.cif |
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Users of the data should acknowledge the original authors of the
structural data.